Ligand profile

ZINC22061272

Virtual-screening candidate from ZINC.

Bound to: KP13_32254 — glycerol uptake facilitator protein

Via homolog UniProt P55088 Formula C₁₂H₂₁NO₉S
Tanimoto 0.79
Mol. weight 355.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22061272
UniProt (similar protein)
P55088
Tanimoto
0.787
Target protein
KP13_32254

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.37 Da
LogP (Crippen) -1.42
H-bond donors 2
H-bond acceptors 9
TPSA 135.77 Ų
Rotatable bonds 4
Aromatic rings 0 / 3
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₂H₂₁NO₉S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 135.8
  • −1 ≤ LogP ≤ 5 -1.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 -1.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 135.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)O[C@H]2[C@@H]3O[C@](C)(CO)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChI 
InChI=1S/C12H21NO9S/c1-10(2)21-9-8-7(19-11(3,5-14)20-8)4-17-12(9,22-10)6-18-23(13,15)16/h7-9,14H,4-6H2,1-3H3,(H2,13,15,16)/t7-,8-,9+,11-,12+/m1/s1
InChIKey 
RWNDWLAEFHRSEG-VZSYODPGSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
TOR
Homolog
P55088

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32254.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 11

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)